(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-[[1-(methylamino)pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C21H24N7O5S3+ — CID 54428926

About (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-[[1-(methylamino)pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-[[1-(methylamino)pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54428926) has the molecular formula C21H24N7O5S3+ and a molecular weight of 550.67 g/mol. Its IUPAC name is (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-[[1-(methylamino)pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-[[1-(methylamino)pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 54428926
• Molecular Formula: C21H24N7O5S3+
• Molecular Weight: 550.67 g/mol
• Exact Mass: 550.10
• IUPAC Name: (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-[[1-(methylamino)pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CCON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3cc[n+](NC)cc3)CS[C@H]12)c1csc(N)n1
• InChI: InChI=1S/C21H23N7O5S3/c1-3-33-26-14(13-10-36-21(22)24-13)17(29)25-15-18(30)28-16(20(31)32)11(9-35-19(15)28)8-34-12-4-6-27(23-2)7-5-12/h4-7,10,15,19,23H,3,8-9H2,1-2H3,(H3-,22,24,25,29,31,32)/p+1/t15-,19-/m1/s1
• InChIKey: WGCLPFNQHDJWQP-DNVCBOLYSA-O
• XLogP: 0.46
• TPSA: 163.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.67
LogP ≤ 5	0.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-[[1-(methylamino)pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-[[1-(methylamino)pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54428926) is (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-[[1-(methylamino)pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-[[1-(methylamino)pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-[[1-(methylamino)pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3cc[n+](NC)cc3)CS[C@H]12)c1csc(N)n1.

What is the InChIKey of (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-[[1-(methylamino)pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is WGCLPFNQHDJWQP-DNVCBOLYSA-O. The full InChI is InChI=1S/C21H23N7O5S3/c1-3-33-26-14(13-10-36-21(22)24-13)17(29)25-15-18(30)28-16(20(31)32)11(9-35-19(15)28)8-34-12-4-6-27(23-2)7-5-12/h4-7,10,15,19,23H,3,8-9H2,1-2H3,(H3-,22,24,25,29,31,32)/p+1/t15-,19-/m1/s1.

What are the key properties of (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-[[1-(methylamino)pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-[[1-(methylamino)pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 550.67 g/mol, XLogP of 0.46, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-[[1-(methylamino)pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54428926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).